GENERAL INFO

Title: 000244627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.371605571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9328 -0.5990 1.5936 1.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3079 -92.5008 -96.9604 -0.1918 -7.2145 3.2234

JOB |

Energies

Energy Value Units
SCF Done: -659.371493631 Eh
Zero-point correction 0.346300 Eh
Thermal correction to Energy 0.363971 Eh
Thermal correction to Enthalpy 0.364915 Eh
Thermal correction to Gibbs Free Energy 0.297843 Eh
Sum of electronic and zero-point Energies -659.025194 Eh
Sum of electronic and thermal Energies -659.007522 Eh
Sum of electronic and thermal Enthalpies -659.006578 Eh
Sum of electronic and thermal Free Energies -659.073650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 -0.1635 -1.6334 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2887 -92.1875 -97.4625 0.9519 -7.7332 -0.9796

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